N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide

C32H35F2N5O4 — CID 167446035

IUPACN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C32H35F2N5O4/c1-31(2,3)15-26(29(42)39-17-32(14-20(39)16-35)21-6-4-5-7-24(21)38-30(32)43)37-28(41)25(12-18-8-9-18)36-27(40)19-10-11-22(33)23(34)13-19/h4-7,10-11,13,18,20,25-26H,8-9,12,14-15,17H2,1-3H3,(H,36,40)(H,37,41)(H,38,43)/t20-,25-,26-,32-/m0/s1
InChIKeyFDBKIQJOSWMREF-XFBLMVMRSA-N
MW591.66 g/mol
LogP3.80
Rot. Bonds8

About N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide (PubChem CID 167446035) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide
PubChem CID167446035
Molecular FormulaC32H35F2N5O4
Molecular Weight591.66 g/mol
Exact Mass591.27
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C32H35F2N5O4/c1-31(2,3)15-26(29(42)39-17-32(14-20(39)16-35)21-6-4-5-7-24(21)38-30(32)43)37-28(41)25(12-18-8-9-18)36-27(40)19-10-11-22(33)23(34)13-19/h4-7,10-11,13,18,20,25-26H,8-9,12,14-15,17H2,1-3H3,(H,36,40)(H,37,41)(H,38,43)/t20-,25-,26-,32-/m0/s1
InChIKeyFDBKIQJOSWMREF-XFBLMVMRSA-N
XLogP3.80
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide with MolForge

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Related Compounds

cyclopropyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]carbamate
CID 167446422
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 167054389
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-oxo-2-phenylacetamide
CID 166487974
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(3,5-difluoro-4-pyridinyl)oxamide
CID 166487796
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propanamide
CID 167446195
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 164885503
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)oxamide
CID 166487839
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-2-(methanesulfonamido)-N-methylpropanamide
CID 167054352
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide
CID 166488021
N'-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(6-fluoronaphthalen-2-yl)oxamide
CID 166487981
1-(3-chlorophenyl)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]triazole-4-carboxamide
CID 163373090
(2R)-2-acetamido-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methyl-3-(2,4,5-trifluorophenyl)propanamide
CID 164885541

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide (CID 167446035) is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide is CC(C)(C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
The InChIKey is FDBKIQJOSWMREF-XFBLMVMRSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-31(2,3)15-26(29(42)39-17-32(14-20(39)16-35)21-6-4-5-7-24(21)38-30(32)43)37-28(41)25(12-18-8-9-18)36-27(40)19-10-11-22(33)23(34)13-19/h4-7,10-11,13,18,20,25-26H,8-9,12,14-15,17H2,1-3H3,(H,36,40)(H,37,41)(H,38,43)/t20-,25-,26-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide?
N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide has a molecular weight of 591.66 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 167446035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).